Navigation

HEAS Data Platform · Materials Science Database

Zn2CoPt

Alexandria ALEX

Alex-ID: agm004089784 · Space group: Cmmm (#65)

Basic Information

Formula
Zn2CoPt
Alex-ID
agm004089784
Elements
3
Sites
4
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
54.44
ų
Cell a
6.1964
Å
Cell b
4.4992
Å
Cell c
2.7697
Å
α angle
89.91
°
β angle
63.59
°
γ angle
123.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2CoPt
Co
1.00 · 25.0%
Pt
1.00 · 25.0%
Zn
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-0.2063
eV/atom
Corrected total energy
-16.5934
eV
Raw total energy
-16.5934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
3.2462
Total magnetisation
1.1253
μB

Additional Information

Prototype ID

ABC2_15_spg65

Decomposition

Zn2Pt Co

Computed at

2023-03-07 08:22:21.521184

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004089784).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004089784
data_agm004089784
_cell_length_a     6.19636
_cell_length_b     4.49923
_cell_length_c     2.76973
_cell_angle_alpha  89.91265
_cell_angle_beta   63.59080
_cell_angle_gamma  123.48359
_cell_volume       54.43924
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
Get direct link